(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H21F3N2O4 — CID 120954430

IUPAC(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCc1cccc(CNC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H21F3N2O4/c1-26-10-12-4-2-3-11(5-12)6-21-15(23)9-22-7-13(16(24)25)14(8-22)17(18,19)20/h2-5,13-14H,6-10H2,1H3,(H,21,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyOJWYDKYNWNZUDZ-ZIAGYGMSSA-N
MW374.36 g/mol
LogP1.64
Rot. Bonds7

About (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954430) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954430
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCc1cccc(CNC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H21F3N2O4/c1-26-10-12-4-2-3-11(5-12)6-21-15(23)9-22-7-13(16(24)25)14(8-22)17(18,19)20/h2-5,13-14H,6-10H2,1H3,(H,21,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyOJWYDKYNWNZUDZ-ZIAGYGMSSA-N
XLogP1.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954555
(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953717
(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954587
N-[[3-(methoxymethyl)phenyl]methyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 87015230
(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953774
1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 56796668
(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954433
2-[3-(hydroxymethyl)piperidin-1-yl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 111750191
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
2-(5,5-dimethyl-2-phenylmorpholin-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 126772184
2-(cyclopropylamino)-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 54896557
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954430) is (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COCc1cccc(CNC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OJWYDKYNWNZUDZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-26-10-12-4-2-3-11(5-12)6-21-15(23)9-22-7-13(16(24)25)14(8-22)17(18,19)20/h2-5,13-14H,6-10H2,1H3,(H,21,23)(H,24,25)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).